title: Synthesis, biological evaluation and molecular modeling studies of quinolonyl diketo acid derivatives: new structural insight into the HIV-1 integrase inhibition.
abstract: New quinolonyl diketo acid compounds bearing various substituents at position 6 of the quinolone scaffold were designed and synthesized as potential HIV-1 integrase inhibitors. These new compounds were evaluated for their antiviral and anti-integrase activity and showed inhibitory potency similar to that of 6-bromide analog 2. Molecular modeling and docking studies were performed to rationalize these data and to provide a detailed understanding of the mechanism of inhibition for this class of compounds.
authors.affiliation: Département de Chimie, Facultés Universitaires Notre-Dame de la Paix (FUNDP), B-Namur 5000, Belgium. pierre.vandurm@fundp.ac.be
authors.forename: Pierre
authors.initials: P
authors.lastname: Vandurm
authors.forename: Allan
authors.initials: A
authors.lastname: Guiguen
authors.forename: Christine
authors.initials: C
authors.lastname: Cauvin
authors.forename: Benoît
authors.initials: B
authors.lastname: Georges
authors.forename: Kiet
authors.initials: K
authors.lastname: Le Van
authors.forename: Catherine
authors.initials: C
authors.lastname: Michaux
authors.forename: Christelle
authors.initials: C
authors.lastname: Cardona
authors.forename: Gladys
authors.initials: G
authors.lastname: Mbemba
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Mouscadet
authors.forename: László
authors.initials: L
authors.lastname: Hevesi
authors.forename: Carine
authors.initials: C
authors.lastname: Van Lint
authors.forename: Johan
authors.initials: J
authors.lastname: Wouters
mesh_terms: D019380:Anti-HIV Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D020134:Catalytic Domain / Q000187:drug effects; D004305:Dose-Response Relationship, Drug; D015195:Drug Design; D006678:HIV / Q000187:drug effects*; D019427:HIV Integrase / Q000737:chemistry / Q000378:metabolism*; D019428:HIV Integrase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D007651:Keto Acids / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D015394:Molecular Structure; D015363:Quinolones / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
chemical_list: D019380:Anti-HIV Agents; D019428:HIV Integrase Inhibitors; D007651:Keto Acids; D015363:Quinolones; D019427:HIV Integrase